6-(1-benzofuran-5-yl)pyrimidine-4-carboxylic acid

C13H8N2O3 — CID 82388114

IUPAC6-(1-benzofuran-5-yl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3occc3c2)ncn1
InChIInChI=1S/C13H8N2O3/c16-13(17)11-6-10(14-7-15-11)8-1-2-12-9(5-8)3-4-18-12/h1-7H,(H,16,17)
InChIKeyZISAHTKVUXISJE-UHFFFAOYSA-N
MW240.22 g/mol
LogP2.59
Rot. Bonds2

About 6-(1-benzofuran-5-yl)pyrimidine-4-carboxylic acid

6-(1-benzofuran-5-yl)pyrimidine-4-carboxylic acid (PubChem CID 82388114) has the molecular formula C13H8N2O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is 6-(1-benzofuran-5-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(1-benzofuran-5-yl)pyrimidine-4-carboxylic acid
PubChem CID82388114
Molecular FormulaC13H8N2O3
Molecular Weight240.22 g/mol
Exact Mass240.05
IUPAC Name6-(1-benzofuran-5-yl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3occc3c2)ncn1
InChIInChI=1S/C13H8N2O3/c16-13(17)11-6-10(14-7-15-11)8-1-2-12-9(5-8)3-4-18-12/h1-7H,(H,16,17)
InChIKeyZISAHTKVUXISJE-UHFFFAOYSA-N
XLogP2.59
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-5-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(1-benzofuran-5-yl)pyrimidine-4-carboxylic acid (CID 82388114) is 6-(1-benzofuran-5-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(1-benzofuran-5-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(1-benzofuran-5-yl)pyrimidine-4-carboxylic acid is O=C(O)c1cc(-c2ccc3occc3c2)ncn1.
What is the InChIKey of 6-(1-benzofuran-5-yl)pyrimidine-4-carboxylic acid?
The InChIKey is ZISAHTKVUXISJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3/c16-13(17)11-6-10(14-7-15-11)8-1-2-12-9(5-8)3-4-18-12/h1-7H,(H,16,17).
What are the key properties of 6-(1-benzofuran-5-yl)pyrimidine-4-carboxylic acid?
6-(1-benzofuran-5-yl)pyrimidine-4-carboxylic acid has a molecular weight of 240.22 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzofuran-5-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82388114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).